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Structure of radical cations of saturated heterocyclic compounds with two heteroatoms as studied by electron paramagnetic resonance, electron - Nuclear double resonance, and density functional theory calculationsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Nuzhdin K.B., Nesterov S.V., Tyurin D.A., Feldman V.I., Wei L., Lund A.
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Том: 109
- Номер: 28
- Год издания: 2005
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 6166
- Последняя страница: 6173
- DOI: 10.1021/jp051440l
- Аннотация: The radical cations of piperazine, morpholine, thiomorpholine, and thioxane were investigated by electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopy in a solid Freon matrix. Optimized geometry and magnetic parameters of the radical cations were calculated using a density functional theory (DFT)/Perdew-Burke-Ernzerhof (PBE) method. Both experimental and theoretical results suggest that all the studied species adopt chair (or distorted chair) conformations. No evidence for the boat conformers with intramolecular sigma*-bonding between heteroatoms were obtained. In the cases of morpholine and thioxane, the oxygen atoms are characterized by relatively small spin populations, whereas a major part of spin density is located at N and S atoms, respectively. The thiomorpholine radical cation exhibits nearly equal spin population of N and S atoms. In most cases (except for thioxane), the calculated magnetic parameters agree with the experimental data reasonably well.
- Добавил в систему: Фельдман Владимир Исаевич